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IFLAB-ZINC04139675

 MMsINC code: MMs02021977
Type: Ionized
Formula: C18H23ClN3O2S+
SMILES:   Clc1cc(NC(=O)NC(C([NH+]2CCOCC2)c2sccc2)C)ccc1
InChI:   InChI=1/C18H22ClN3O2S/c1-13(20-18(23)21-15-5-2-4-14(19)12-15)17(16-6-3-11-25-16)22-7-9-24-10-8-22/h2-6,11-13,17H,7-10H2,1H3,(H2,20,21,23)/p+1/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.92 g/mol  logS: -4.22924  SlogP: 2.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143651  Sterimol/B1: 2.39275  Sterimol/B2: 5.43715  Sterimol/B3: 6.13284
  Sterimol/B4: 7.025  Sterimol/L: 16.1021 
 
 Surface and Volume Properties
  Accessible surface: 625.853  Positive charged surface: 371.186  Negative charged surface: 254.667  Volume: 356.625
  Hydrophobic surface: 541.568  Hydrophilic surface: 84.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02021976
IFLAB-ZINC04139675